Molecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives.

作者: I.G. Shibi , L. Aswathy , R.S. Jisha , V.H. Masand , A. Divyachandran

DOI: 10.1016/J.EJPS.2015.05.025

关键词: QuinolineQuantitative structure–activity relationshipMolecular modelStereochemistryProtein targetActive siteMoiety4-AminoquinolineChemistryBinding site

摘要: The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In present study, a series 7-substituted-4-aminoquinoline were selected understand their properties computationally by molecular modeling techniques including 2D QSAR, comparative field analysis (CoMFA), similarity indices (CoMSIA) and docking. 2D-QSAR model built four descriptors genetic algorithm technique CoMFA showed satisfactory statistical results (Q(2)=0.540, R(2)ncv=0.881, F value=157.09). A reliable CoMSIA out fourteen different combinations has Q(2) value 0.638. docking studies compounds 1CET as protein target revealed that ten maximum interactions binding site protein. study highlights unique signatures ligands within active groove it explains subtle differences in EC50 values mechanism inhibition.

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